| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
|
|
| You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy | |
| Cation | Neutral | Difference | Vertical | Difference | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -476.6466494 | -476.9497825 | 0.3031331 | 0.0000000 | 476.9497825 | ||||||
| cm-1 | 15929.0 | 16109.7 | -180.7 | ||||||||
| eV | -12970.215 | 1.975 | -12968.240 | -12978.464 | 1.997 | -12976.466 | 8.249 | -0.022 | 8.226 | 0.000 | 12978.464 |